LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
units real
boundary p p p

atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
special_bonds lj/coul 0.0 0.0 0.5

pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
kspace_style pppm 1.0e-4

comm_modify vel yes
read_data data.ethanol
  orthogonal box = (-14.0138 -14.0278 -14.0189) to (14.0169 14.0177 14.0857)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  3000 atoms
  scanning bonds ...
  5 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  9 = max dihedrals/atom
  reading bonds ...
  2750 bonds
  reading angles ...
  3250 angles
  reading dihedrals ...
  3000 dihedrals
  5 = max # of 1-2 neighbors
  6 = max # of 1-3 neighbors
  10 = max # of 1-4 neighbors
  11 = max # of special neighbors

pair_coeff    1    1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
pair_coeff    1    2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
pair_coeff    1    3 lj/cut/coul/long 0.044496 2.958040 # C3H H
pair_coeff    1    4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
pair_coeff    1    5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
pair_coeff    2    2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
pair_coeff    2    3 lj/cut/coul/long 0.044496 2.958040 # CTO H
pair_coeff    2    4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
pair_coeff    2    5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
pair_coeff    3    3 lj/cut/coul/long 0.029999 2.500000 # H H
pair_coeff    3    4 lj/cut/coul/long 0.071413 2.792848 # H OH
pair_coeff    3    5 lj/cut/coul/long 0.000000 0.000000 # H HO
pair_coeff    4    4 lj/cut/coul/long 0.169996 3.120000 # OH OH
pair_coeff    4    5 lj/cut/coul/long 0.000000 0.000000 # OH HO
pair_coeff    5    5 lj/cut/coul/long 0.000000 0.000000 # HO HO
pair_coeff    *  6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
pair_coeff    1    1 thole 2.051000
pair_coeff    1    2 thole 1.580265
pair_coeff    1    4 thole 1.416087
pair_coeff    1    6 thole 2.051000
pair_coeff    1    7 thole 1.580265
pair_coeff    1    8 thole 1.416087
pair_coeff    2    2 thole 1.217570
pair_coeff    2    4 thole 1.091074
pair_coeff    2    6 thole 1.580265
pair_coeff    2    7 thole 1.217570
pair_coeff    2    8 thole 1.091074
pair_coeff    4    4 thole 0.977720
pair_coeff    4    6 thole 1.416087
pair_coeff    4    7 thole 1.091074
pair_coeff    4    8 thole 0.977720
pair_coeff    6    6 thole 2.051000
pair_coeff    6    7 thole 1.580265
pair_coeff    6    8 thole 1.416087
pair_coeff    7    7 thole 1.217570
pair_coeff    7    8 thole 1.091074
pair_coeff    8    8 thole 0.977720

group gETHANOL molecule 1:250
3000 atoms in group gETHANOL
group gATOMS type 1 2 3 4 5
2250 atoms in group gATOMS
group gDRUDES type 6 7 8
750 atoms in group gDRUDES

neighbor 2.0 bin

variable vTEMP   equal 300.0
variable vTEMP_D equal 1.0
variable vPRESS  equal 1.0

velocity gATOMS  create ${vTEMP} 12345
velocity gATOMS  create 300 12345
velocity gDRUDES create ${vTEMP_D} 12345
velocity gDRUDES create 1 12345

fix fDRUDE all drude C C N C N D D D

fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
  250 = # of size 2 clusters
  250 = # of size 3 clusters
  250 = # of size 4 clusters
  0 = # of frozen angles

fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
fix fLANG all langevin/drude 300 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
fix fLANG all langevin/drude 300 100.0 200611 1 20.0 260514 zero yes
fix fNPH all nph iso ${vPRESS} ${vPRESS} 500.0
fix fNPH all nph iso 1 ${vPRESS} 500.0
fix fNPH all nph iso 1 1 500.0

compute cTEMP all temp/drude

thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
thermo 20

timestep 0.5
run 2000
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
  G vector (1/distance) = 0.379738
  grid = 30 30 30
  stencil order = 5
  estimated absolute RMS force accuracy = 0.0289979
  estimated relative force accuracy = 8.73262e-05
  using double precision FFTs
  3d grid and FFT values/proc = 50653 27000
Rebuild special list taking Drude particles into account
Old max number of 1-2 to 1-4 neighbors: 11
New max number of 1-2 to 1-4 neighbors: 11 (+0)
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair lj/cut/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair thole, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 22.48 | 22.48 | 22.48 Mbytes
Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] 
       0            0    13868.828    2013.3852    270.28772    11855.443     3145.896    51.880809 0.00019113234            0    8481.5109    514734.14   -514557.98    170210.19    22094.109    381.62759    10.134301 
      20   0.81254506     10970.11     5646.659    758.03805     5323.451    2059.6082    2216.9981    125.92585            0     1728.656    514096.92   -514904.66    75437.598    22442.383    899.52209    426.89792 
      40    1.7067263    8946.2741    5328.0351    715.26425     3618.239    1462.1404    1696.2927    256.70344            0    1227.0694    513938.28   -514962.25    46636.214    23048.268    913.15414    252.56747 
      60    2.5404506    7510.8082    4723.1172     634.0568    2787.6909    1200.8053    1745.3972    301.30817            0    557.80687    513950.19   -514967.82    37794.247    23517.363    840.69812    151.04831 
      80    3.3801596    6348.9157    4602.0926    617.80981    1746.8231    881.76663    1380.8166    300.54007            0    204.03797    513929.56    -514949.9    33851.301    23924.559    841.20021    95.741792 
     100    4.2437606    5485.1689    4144.6876    556.40528    1340.4814    784.82013    1301.8493    289.61476            0    -77.16227    514016.31   -514974.95    23853.877    24319.093    768.90717    59.825643 
     120    5.0577445    4861.8148    3777.2483    507.07825    1084.5665    621.85238    1297.2272    283.15722            0   -165.13412     514030.3   -514982.83    17461.708    24661.819    708.89192    35.503576 
     140    5.8777206    4340.7393    3447.4973    462.81068    893.24198     643.1178    1248.6088    275.35463            0    -264.6674    513962.95   -514972.12    14977.074     24942.76    650.90916    23.297159 
     160     6.688663    3926.6789    3280.6852    440.41693    645.99367    590.74309    1125.6956    275.31466            0   -402.41978    514040.08   -514983.42     17550.63    25183.539    623.01495    13.767656 
     180    7.4729645    3510.0638    3034.3628    407.34927    475.70103    580.84695    1065.6783    271.61808            0   -478.33275    514008.17   -514972.28    9895.4157    25410.444    577.92533    8.7953368 
     200    8.2036176    3232.9542    2804.7026    376.51845    428.25158    560.53426    1096.7584    268.56297            0   -524.94297    514009.86   -514982.53     8536.536    25604.126    535.28025    5.5722323 
     220    8.9682925    3019.8368    2679.2202    359.67301    340.61655    534.32413    1086.0764    252.71411            0   -554.59208    514001.04   -514978.94    7625.0406    25766.134    511.84268    4.1308947 
     240     9.730809    2817.4084    2557.6953    343.35885    259.71311    533.47006    1096.7331    235.22275            0    -594.9152    513968.32   -514979.12    6062.2975    25913.841    489.03736    2.9845074 
     260    10.499042    2630.9155    2460.3336    330.28849    170.58193    520.16741    1043.8106    228.53526            0   -637.28205    514004.22   -514988.87     5628.429    26050.517    470.64131     2.358198 
     280    11.217016    2462.5369    2379.2296    319.40065    83.307285    525.29091    971.98774     226.2588            0   -624.49241    513966.97   -514982.71    4755.8332    26171.267    455.29613    1.8853352 
     300    11.964113    2313.8618    2233.2275    299.80054    80.634294    520.99642    985.55834    216.66019            0   -623.05887    513969.74   -514989.27    3495.3603    26275.734     427.3819    1.7109763 
     320    12.723562    2171.4928    2215.8464     297.4672   -44.353519    513.03114    926.86216     206.3972            0   -647.51178    513946.73   -514989.86     3549.145     26372.81    424.12312    1.5400892 
     340    13.426266    2048.6698      2102.88    282.30198   -54.210215    517.14417    972.13286    198.86927            0   -648.61225    513890.91   -514984.65    3715.5702    26466.519    402.53006    1.3933858 
     360    14.168186     1940.223    2045.0378    274.53693   -104.81473    499.08868    932.31216    187.54718            0   -652.27824    513915.74   -514987.22    2294.4616    26556.528    391.47399    1.3177584 
     380    14.864166    1826.4204    1933.7705    259.59981    -107.3501    518.46244    919.38664    182.02964            0   -651.82587    513909.74   -514985.14    2611.0855    26637.685    370.14008     1.326376 
     400    15.599668    1760.0086    1974.1623    265.02222   -214.15371    494.76522    905.22476    184.88378            0   -673.22096    513861.68   -514987.49    2090.4168    26713.916    377.90359    1.2789937 
     420      16.2925    1674.2391    1874.8006    251.68337   -200.56147    494.23164    919.14316    191.46494            0    -660.1575    513844.17   -514989.42    350.12478    26785.636    358.83667    1.3234235 
     440    17.041535    1636.4128    1886.5254    253.25737   -250.11252    501.29431    885.94965    180.12472            0   -646.62075     513813.8   -514984.66    458.70321    26849.461    361.09661    1.2948048 
     460    17.740912    1593.2246    1860.4472     249.7565   -267.22259    491.27176    906.91419    174.59456            0   -666.47423    513815.28   -514988.81    115.45351    26902.557    356.10559    1.2755931 
     480    18.472947    1505.1612    1836.7228     246.5716   -331.56157    509.71008    860.32948    173.58748            0   -651.36822    513766.31   -514990.13    1635.9711    26947.857    351.56234    1.2644252 
     500    19.162812    1442.4712    1798.4284    241.43076   -355.95719    522.31402    861.73677    168.27586            0   -655.15129    513739.29   -514992.42    1516.6732    26993.542    344.22674    1.2515652 
     520     19.89256    1429.3971    1796.9572    241.23326    -367.5601    524.35274     871.7445    162.49855            0   -664.89069    513732.49   -514993.75   -691.80782    27036.842    343.93996    1.2626321 
     540    20.616937    1386.8087    1788.7933    240.13729   -401.98456     549.1041    874.95416    154.29758            0   -656.88358    513668.46   -514991.91   -119.32561    27073.387    342.35804    1.3020275 
     560    21.306129    1344.6077    1829.0478    245.54127   -484.44012    543.60765    827.52373    145.03505            0   -643.55003    513639.44    -514996.5    693.36148    27104.757    350.07417    1.3037885 
     580    22.040812    1286.9423    1718.4962    230.70022    -431.5539    560.81872    873.95523    152.40482            0   -615.47818     513591.3   -514994.56     817.2745    27136.551    328.90573    1.2464245 
     600    22.724418    1275.6074    1701.8955    228.47166   -426.28816    557.82466    895.29544    163.06547            0    -608.8133    513562.03   -514995.69    275.46334    27163.636    325.68453    1.3370122 
     620     23.44057    1274.2239    1712.0781    229.83862   -437.85423    558.25658     859.2033    175.17918            0   -603.74788    513569.12   -514995.87   -810.10874    27182.704    327.68601    1.2216086 
     640    24.123536    1217.5949    1736.1449    233.06948   -518.54993    572.30838    823.15943    163.38189            0   -606.64686    513521.66   -514992.42   -536.21523    27199.467    332.28881    1.2469404 
     660    24.805612    1140.2496    1676.0527    225.00239   -535.80312    572.19423    829.86027    152.55649            0   -620.66616    513527.68   -514997.43    120.66196     27215.98    320.75861    1.2712041 
     680    25.520239    1133.2378    1685.4319    226.26149   -552.19407    578.85784    824.91421    153.63895            0   -613.65105    513498.02   -514993.97   -379.30914    27230.138     322.5583    1.2672644 
     700    26.205342     1124.125    1689.5449    226.81364   -565.41988    579.11835    817.50558    160.54964            0    -604.5409    513474.09   -514992.14    528.42535     27241.45    323.33965    1.2838662 
     720    26.921122    1109.6569    1678.6607    225.35249   -569.00385    580.40773    815.63482     166.4848            0   -599.13557    513461.32   -514993.72    1376.5605    27253.659    321.24203    1.3097627 
     740    27.601695    1104.3735    1664.4944    223.45073   -560.12097    598.18143    826.47186    162.20687            0   -577.40038    513419.67   -514989.25   -685.80791    27266.235    318.55379    1.2456749 
     760     28.28271    1069.6794    1657.3304    222.48899   -587.65098    602.19554    832.68475    153.62759            0   -575.90127    513395.19   -514995.45     28.38921    27277.988    317.17055     1.268719 
     780    28.996149    1035.0873    1654.5397    222.11435   -619.45236    585.73597    809.21796    152.24623            0   -573.92716    513400.09   -514992.82   -549.23892    27289.878    316.65381    1.2261365 
     800    29.675426    1040.0427    1664.7856    223.48982   -624.74286    604.87479    803.38738    148.64588            0    -581.4825    513396.97   -514997.14    530.67038    27299.723     318.5938    1.2825531 
     820    30.402455    1058.8049    1736.3913    233.10256   -677.58644    598.66467    784.93293    144.90816            0    -597.9166    513390.25   -514998.43    653.33362     27310.17    332.34765    1.2198792 
     840    31.118422    1045.2817    1676.2729    225.03194   -630.99122    612.88019     813.4753    148.32663            0   -579.43245    513373.31   -514999.55   -720.22991    27320.116    320.80475    1.2620189 
     860    31.799375      1020.82    1671.7525     224.4251   -650.93249    601.80247    814.81617    150.65389            0   -579.97174    513366.24   -515004.47   -498.60966    27326.379    319.94744    1.2404059 
     880    32.481784    989.86496    1624.1319    218.03225   -634.26695    614.48607    850.33389    145.79505            0   -574.15578    513329.88    -515000.6    644.59976    27330.958    310.79513    1.2948148 
     900    33.198209    951.41059    1655.2127    222.20471   -703.80214    612.33731    803.86098    146.44258            0   -578.12695    513314.46   -515002.78   -25.904297    27339.169    316.76616    1.2650626 
     920    33.878012    990.08562    1682.4801    225.86523   -692.39448    625.27768     804.9682    145.49836            0   -566.22584    513298.29    -515000.2   -208.28417    27347.438    322.01282    1.2196912 
     940    34.556311    974.83201    1654.4008    222.09571   -679.56876    644.46748    830.40192    142.42832            0   -571.21787    513274.72   -515000.37   -71.952805    27352.639    316.60661    1.2741508 
     960    35.269557    970.36001    1647.0909    221.11439   -676.73092    621.42437    860.53358    137.22199            0   -570.51798    513277.98   -515003.38    339.47273    27355.862    315.21012    1.2628848 
     980    35.951764    922.33531    1622.6042    217.82716    -700.2689    618.59396     850.9916    132.49991            0   -567.44171    513265.42   -515000.33    -3.755395    27360.701    310.51565    1.2635959 
    1000    36.662547    903.55733    1693.4113     227.3327     -789.854    615.39097    786.15607     135.3415            0   -548.74582     513226.2    -515004.2   -1219.6014    27365.318    324.08684    1.2699177 
    1020    37.341981    880.90138    1612.1831    216.42818    -731.2817    641.82697    825.92774    137.67854            0   -547.87626    513212.88   -515001.72   -125.90779    27364.725    308.51463    1.2712085 
    1040    38.019606    859.45089    1636.4941    219.69182   -777.04323    642.81093    781.73583    128.96061            0   -535.59867    513206.15    -515001.1   -135.59253    27365.446    313.17007    1.2829993 
    1060    38.725149    841.77495    1587.4484    213.10766   -745.67345    645.21049    847.89954    128.65218            0   -530.86511    513167.42   -515003.99   -78.288456    27368.183    303.75381    1.3158354 
    1080     39.38038    821.88019    1590.6204    213.53349   -768.74022    655.77353    810.91879    133.42328            0   -519.68745    513152.23   -515001.39   -104.67266    27368.299     304.3695    1.2980829 
    1100    40.035902    809.65728    1576.7543    211.67203   -767.09702    656.19162    822.82454    142.23371            0   -516.69506    513132.98   -515004.64    1031.9055    27367.566      301.722     1.273181 
    1120    40.726126     820.5289    1619.3681    217.39273   -798.83918    672.50004    801.37058    138.45512            0   -522.82421    513115.49   -515003.84    754.43464    27372.483    309.87476    1.3114682 
    1140    41.387774    841.02858     1618.789      217.315   -777.76045    662.62238    819.67645    137.92965            0   -530.61485    513139.41   -515006.78   -1113.1328    27379.657    309.76952     1.298026 
    1160    42.057621    817.85003    1643.6698    220.65512   -825.81977    662.19692    793.93829    135.32496            0   -560.64736     513151.2   -515007.83   -185.68314    27379.995    314.55458     1.262201 
    1180    42.715174    828.80176     1642.913    220.55353   -814.11124    676.87917    807.99197    132.86256            0   -551.49814     513123.1   -515003.45   -1104.1521    27375.422    314.43929    1.1926696 
    1200    43.406653    824.66892    1602.5917    215.14058   -777.92278    660.24947    818.58601    137.75245            0   -536.80435    513150.81   -515008.52    417.52586    27368.971    306.71463    1.1809397 
    1220    44.070962    793.59171    1650.4888    221.57054   -856.89708    643.52358    800.09599    140.67504            0   -559.82512    513124.22   -515005.59   -2053.0708    27364.593    315.86306    1.2592409 
    1240    44.763665    784.17746    1595.2933     214.1608   -811.11582    645.81703    823.62179    144.27417            0   -541.81494    513125.24   -515008.25   -522.45199    27354.125    305.31945    1.1717212 
    1260    45.426509    771.80674    1579.9594     212.1023   -808.15267    647.37467    839.39464    139.48231            0   -533.91983    513105.35   -515005.84   -236.36749    27340.092    302.33234    1.2827322 
    1280    46.090314    757.30829    1571.2053     210.9271   -813.89703    677.57798    806.17559    134.09538            0   -505.01959    513077.27   -515003.99    811.20493    27324.568    300.65658    1.2770862 
    1300    46.786592    784.63599    1620.5544    217.55198   -835.91837    658.42232    810.22801    135.68533            0   -515.37984    513080.18   -515005.05   -382.12012    27312.082     310.1031    1.3093104 
    1320    47.448243    775.54897    1628.6454    218.63816    -853.0964    663.39683    830.11901     133.1559            0   -535.66369    513055.76   -514999.87   -555.79114    27302.584     311.6778    1.2541558 
    1340    48.112453      748.355    1610.6902    216.22777   -862.33523    657.81748    804.32588    131.93735            0    -513.6202    513058.67   -515001.47    313.47767     27291.01    308.20033    1.3368285 
    1360    48.811392    751.32155    1595.4402    214.18052   -844.11861    657.51903    845.03718    137.87132            0   -513.62167    513031.45   -515002.37   -79.880845    27279.506    305.28326     1.321866 
    1380    49.475022    731.26314    1608.1608    215.88821   -876.89769    669.57446    814.19938    135.69586            0   -498.14752    513005.56   -515003.78    494.44462    27274.725    307.73144    1.2994877 
    1400    50.172106    710.15416    1589.3213    213.35909   -879.16715    684.55854    812.02642    130.05555            0   -491.32449    512986.97   -515001.46   -1873.3431    27271.561      304.096    1.3551531 
    1420    50.837606    696.15497    1589.6894    213.40851   -893.53445    692.24474    827.32888    125.48151            0   -496.67739    512958.77   -515000.68   -534.37168    27263.105    304.19764    1.2826528 
    1440    51.508246    698.08943    1637.5392    219.83212   -939.44977    695.24634    786.95383    130.67316            0   -494.65965     512945.4   -515003.07   -237.78467     27250.78    313.40258    1.2079267 
    1460    52.205405    699.73512     1625.071    218.15832   -925.33587    701.89168    802.08732    135.45068            0     -501.703    512938.62   -515001.68    28.171339    27240.652    310.98643     1.268512 
    1480    52.872982    689.70566    1597.6417    214.47607   -907.93608    674.72811    845.78451     136.8906            0   -497.50953    512935.14   -515002.97   -602.11556    27230.827    305.70908    1.3130701 
    1500    53.569404     691.1995    1561.7613    209.65929   -870.56183    692.08042     858.4753    135.61947            0   -493.28793     512938.1   -515001.55   -597.63867    27214.771     298.8608    1.2428754 
    1520    54.234223    674.25149    1622.6123    217.82825   -948.36077    668.17586    834.50429    135.26557            0   -517.17765    512934.73   -515003.86   -104.64931    27195.923    310.52105    1.2545913 
    1540    54.899103    660.26416    1645.0423    220.83937   -984.77813    693.47571    799.50207     124.8185            0   -510.40009    512910.64   -515002.81   -1254.5226    27176.861    314.81806    1.2613124 
    1560    55.595102    664.64562     1650.033    221.50935   -985.38737    697.98896    795.13498    120.20295            0   -510.91599    512918.67   -515006.46   -950.50992    27153.028    315.75626    1.3045633 
    1580       56.262    663.46124    1633.8238    219.33335   -970.36258    704.49765    795.17437    132.71647            0   -502.08537     512906.5   -515007.16   -205.86006    27124.708    312.66475    1.2676295 
    1600    56.928335    645.68029    1598.5467    214.59755   -952.86639    706.45777    828.29528    135.72398            0   -513.58629    512891.73   -515001.49   -1147.6441    27091.638    305.87496    1.3308059 
    1620    57.629507     637.7525    1562.3603     209.7397   -924.60782    721.14412    846.17365    136.34063            0    -517.2706    512894.92   -515005.91   -1271.6076    27054.822    298.95752    1.2851255 
    1640    58.297866    616.11852    1583.9447    212.63731   -967.82623    714.38783    803.96933    137.27846            0   -500.85436    512879.67   -515002.28   -1169.7751    27016.776    303.10683    1.2582529 
    1660     58.96682    632.47606    1599.1228     214.6749   -966.64675    723.96119    799.81022    125.78728            0   -480.98243    512865.44   -515000.66   -688.27485    26977.191    305.98571    1.3301015 
    1680    59.679934    614.14317    1630.4077    218.87475   -1016.2646    712.35781     795.2823    112.38484            0   -463.91464    512831.48   -515003.86   -303.49292    26939.363    311.98958     1.314989 
    1700     60.35184    607.54886    1616.1532    216.96114   -1008.6043    724.48093    799.01068    115.53655            0   -450.47755    512806.86   -515004.02    1086.8644    26904.035    309.27252    1.2786556 
    1720    61.066244     609.2294    1580.6054    212.18902   -971.37599    725.61177    813.06406    121.47504            0   -440.04715    512818.91   -515010.39     5.983342    26873.897    302.44224    1.3152539 
    1740     61.74157    625.35389    1606.0174    215.60047   -980.66354    721.92477    812.41005    127.04476            0   -435.05634    512799.07   -515006.06    333.20671    26849.324    307.31957    1.3017468 
    1760    62.417318    594.94962    1568.3514    210.54397   -973.40177    730.56559    805.35837    129.49326            0   -450.75311    512821.57   -515009.64    891.72675    26828.071    300.13536    1.2166782 
    1780    63.140649    600.36677    1620.4389    217.53648   -1020.0721    722.22052    795.19804    123.74183            0   -460.16037    512805.38   -515006.45    6.5230083    26812.903     310.0854    1.2989361 
    1800    63.824508    579.73219    1609.3524    216.04817   -1029.6202    711.53963    793.77661    123.12265            0   -451.25398    512797.31   -515004.11   -1303.7286     26799.27    307.96564    1.2860154 
    1820    64.545172    598.84205    1608.9687    215.99665   -1010.1266    714.09002    799.02749    122.43878            0   -453.90843    512813.78   -515005.56    632.28614    26785.698    307.91501    1.2325029 
    1840     65.22587    586.50951    1587.5928    213.12705   -1001.0833    727.94474    823.60521    129.12956            0   -460.11816    512780.21   -515001.85    1024.9885    26777.699     303.8049    1.2612311 
    1860    65.909234    575.80278    1557.8819    209.13849   -982.07909     727.5608    800.91998    138.66389            0   -454.06531    512808.05   -515003.21   -696.69404    26772.219    298.09238    1.3005467 
    1880    66.632258    611.28789    1604.6616    215.41846   -993.37373    737.40385    802.26484     139.2269            0   -450.63031    512780.24   -515001.88   -40.643962    26765.841    307.08153    1.2507275 
    1900    67.314627    606.24473    1611.9641    216.39878   -1005.7194    718.10757    783.64683    141.16739            0   -478.54415    512835.51   -515005.61    564.61472    26761.053    308.45922    1.3025385 
    1920    67.997687    622.32128    1652.1009    221.78697   -1029.7797    709.21175    808.86628    140.79666            0   -489.67469    512806.75   -515005.73   -2045.2966     26762.21    316.16296     1.280607 
    1940    68.720055    585.91734    1580.5482    212.18134   -994.63085    701.86656    823.41307    141.76963            0   -476.56128    512820.97   -515006.09   -1477.9457    26758.847    302.44297    1.2879495 
    1960    69.400974    599.23183    1573.8307    211.27954   -974.59884    703.80549    834.20676    141.74855            0   -473.96154    512825.62   -515006.02   -555.31861     26748.97    301.16698    1.2604779 
    1980    70.082469    604.67649    1570.9488    210.89266   -966.27229    709.67328    842.22196    142.29376            0   -479.29842     512823.2   -515004.37    220.13578    26738.567    300.59944    1.2956585 
    2000    70.804962    610.11958    1559.2324    209.31979   -949.11278    723.21777    823.79015    145.64191            0   -461.27302    512827.63   -515008.12   -226.50414    26731.515    298.36269    1.2739114 
Loop time of 70.805 on 1 procs for 2000 steps with 3000 atoms

Performance: 1.220 ns/day, 19.668 hours/ns, 28.247 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.358     | 46.358     | 46.358     |   0.0 | 65.47
Bond    | 1.8097     | 1.8097     | 1.8097     |   0.0 |  2.56
Kspace  | 10.643     | 10.643     | 10.643     |   0.0 | 15.03
Neigh   | 1.8814     | 1.8814     | 1.8814     |   0.0 |  2.66
Comm    | 0.38412    | 0.38412    | 0.38412    |   0.0 |  0.54
Output  | 0.008601   | 0.008601   | 0.008601   |   0.0 |  0.01
Modify  | 9.6728     | 9.6728     | 9.6728     |   0.0 | 13.66
Other   |            | 0.04689    |            |       |  0.07

Nlocal:    3000 ave 3000 max 3000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10022 ave 10022 max 10022 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    721937 ave 721937 max 721937 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 721937
Ave neighs/atom = 240.646
Ave special neighs/atom = 10.5
Neighbor list builds = 49
Dangerous builds = 0
Total wall time: 0:01:10
